#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203501.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203501_Fobs loop_ _publ_author_name 'Aguirre-P\'erez, \'Angel' 'P\'erez-S\'anchez, Iv\'an' 'Garc\'ia-Granda, Santiago' _publ_section_title ; (1RS,3SR,4SR)-3-Methoxy-1-methyl-5-methylene-3-phenyl-1,4-cyclohexanediol ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o658 _journal_page_last o659 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.961 _cell_angle_gamma 90.000 _cell_length_a 10.3910 _cell_length_b 12.5530 _cell_length_c 11.7730 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8299 _[local]_cod_data_source_file su6087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ps664 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2391.34 2277.67 46.15 o 2 0 0 588.02 557.13 10.50 o 3 0 0 802.39 817.66 14.90 o 4 0 0 167.43 151.33 2.81 o 5 0 0 216.16 229.81 4.16 o 6 0 0 314.86 300.04 6.07 o 7 0 0 120.73 110.36 2.56 o 8 0 0 63.51 60.97 2.26 o 9 0 0 0.24 0.23 0.92 o 10 0 0 3.69 3.42 1.27 o 1 1 0 4473.80 4372.55 208.74 o 2 1 0 12.53 10.31 0.33 o 3 1 0 877.48 876.56 11.22 o 4 1 0 1850.30 1917.37 18.84 o 5 1 0 13.74 13.65 0.56 o 6 1 0 620.69 622.69 7.78 o 7 1 0 13.03 12.99 0.74 o 8 1 0 127.64 113.85 2.10 o 9 1 0 41.91 32.29 8.14 o 10 1 0 6.15 8.76 1.54 o 0 2 0 298.67 303.99 8.24 o 1 2 0 1831.49 1789.26 23.65 o 2 2 0 5480.06 5516.39 107.25 o 3 2 0 1380.56 1434.86 18.67 o 4 2 0 76.98 89.68 1.87 o 5 2 0 21.10 15.32 1.11 o 6 2 0 175.25 166.80 2.49 o 7 2 0 13.69 14.10 0.86 o 8 2 0 34.19 33.27 1.44 o 9 2 0 246.03 134.80 86.11 o 10 2 0 31.90 34.93 1.53 o 1 3 0 616.47 591.06 7.96 o 2 3 0 20.78 17.48 0.45 o 3 3 0 289.78 301.49 4.71 o 4 3 0 33.28 36.36 0.77 o 5 3 0 248.52 269.86 3.49 o 6 3 0 0.66 1.04 0.50 o 7 3 0 50.31 52.65 1.35 o 8 3 0 211.54 197.11 3.08 o 9 3 0 191.02 137.13 58.99 o 10 3 0 106.82 113.95 9.50 o 0 4 0 2395.37 2302.51 71.78 o 1 4 0 147.25 151.14 3.73 o 2 4 0 42.17 43.79 2.16 o 3 4 0 540.23 538.03 7.31 o 4 4 0 16.76 11.31 0.84 o 5 4 0 2.24 1.76 0.51 o 6 4 0 21.11 20.41 0.90 o 7 4 0 135.01 149.01 2.68 o 8 4 0 106.67 111.29 2.41 o 9 4 0 6.17 4.66 0.90 o 10 4 0 7.24 8.34 1.55 o 1 5 0 2.44 1.86 0.41 o 2 5 0 115.45 109.66 2.79 o 3 5 0 470.26 474.48 5.73 o 4 5 0 169.75 177.19 2.57 o 5 5 0 9.71 11.18 0.81 o 6 5 0 108.06 104.63 2.15 o 7 5 0 350.63 365.25 9.51 o 8 5 0 96.71 93.69 8.06 o 9 5 0 41.54 48.41 3.36 o 10 5 0 11.96 6.89 1.11 o 0 6 0 2536.04 2449.36 41.43 o 1 6 0 322.61 307.53 13.14 o 2 6 0 4.51 2.80 0.66 o 3 6 0 165.92 148.26 2.61 o 4 6 0 24.65 24.36 0.95 o 5 6 0 498.56 498.51 11.22 o 6 6 0 394.74 412.70 6.85 o 7 6 0 159.35 154.10 2.81 o 8 6 0 20.75 19.17 6.47 o 9 6 0 70.87 82.30 6.29 o 10 6 0 39.61 39.64 3.08 o 1 7 0 62.41 66.90 1.28 o 2 7 0 7.28 6.66 0.51 o 3 7 0 299.73 292.91 3.86 o 4 7 0 174.18 168.81 2.73 o 5 7 0 0.00 0.43 0.63 o 6 7 0 13.01 12.99 1.03 o 7 7 0 0.82 1.97 0.81 o 8 7 0 22.53 20.00 10.71 o 9 7 0 14.42 18.05 3.83 o 0 8 0 5.81 6.05 0.76 o 1 8 0 12.38 14.82 0.98 o 2 8 0 301.97 309.49 4.31 o 3 8 0 30.56 36.00 1.29 o 4 8 0 143.18 154.88 2.78 o 5 8 0 27.07 26.79 1.32 o 6 8 0 113.45 114.08 2.47 o 7 8 0 8.26 9.71 0.86 o 8 8 0 42.87 46.17 5.81 o 9 8 0 156.62 198.78 7.21 o 1 9 0 90.09 98.76 1.93 o 2 9 0 77.33 71.66 2.49 o 3 9 0 268.72 281.04 4.10 o 4 9 0 33.76 32.89 1.15 o 5 9 0 125.51 124.62 2.22 o 6 9 0 3.31 2.38 0.76 o 7 9 0 71.49 60.83 23.14 o 8 9 0 21.17 27.16 1.48 o 0 10 0 90.30 90.18 2.86 o 1 10 0 29.61 31.46 1.13 o 2 10 0 22.39 22.49 0.99 o 3 10 0 107.88 106.43 2.03 o 4 10 0 100.07 106.52 2.82 o 5 10 0 1.42 2.20 1.04 o 6 10 0 27.68 28.50 2.73 o 7 10 0 1.44 1.63 0.79 o 8 10 0 17.24 15.47 1.95 o 1 11 0 6.11 3.72 1.21 o 2 11 0 0.13 0.53 0.98 o 3 11 0 291.57 304.69 4.60 o 4 11 0 5.58 4.55 0.81 o 5 11 0 37.52 42.64 1.95 o 6 11 0 95.45 81.70 39.87 o 7 11 0 49.92 52.97 2.45 o 0 12 0 3.76 3.02 1.13 o 1 12 0 44.14 48.25 1.76 o 2 12 0 670.42 738.49 13.34 o 3 12 0 94.03 103.81 2.26 o 4 12 0 7.89 9.44 2.29 o 5 12 0 51.62 46.51 3.98 o 6 12 0 104.13 103.05 7.34 o 1 13 0 4.94 4.41 0.89 o 2 13 0 116.49 48.13 57.47 o 3 13 0 66.00 67.90 2.62 o 4 13 0 47.86 42.62 10.75 o 5 13 0 15.48 13.03 6.60 o 0 14 0 515.27 547.40 76.16 o 1 14 0 134.07 153.32 6.06 o 2 14 0 37.92 43.05 5.13 o 3 14 0 3.34 2.25 0.94 o 4 14 0 5.68 3.89 12.46 o 1 15 0 50.28 40.29 2.32 o -11 1 1 11.16 8.98 1.07 o -10 1 1 0.29 0.49 0.65 o -9 1 1 47.06 44.07 1.92 o -8 1 1 44.83 47.36 1.28 o -7 1 1 18.22 15.59 0.74 o -6 1 1 4.04 5.76 0.62 o -5 1 1 8.93 7.67 0.45 o -4 1 1 2461.00 2444.65 34.68 o -3 1 1 759.61 764.13 10.14 o -2 1 1 4800.19 4597.74 73.27 o -1 1 1 3311.66 3212.76 66.65 o 0 1 1 923.34 856.04 13.52 o 1 1 1 7354.55 7366.21 541.72 o 2 1 1 22.01 21.79 0.56 o 3 1 1 1542.07 1467.25 24.46 o 4 1 1 32.60 26.04 0.57 o 5 1 1 42.64 37.24 0.88 o 6 1 1 11.48 15.59 0.85 o 7 1 1 81.03 80.77 1.69 o 8 1 1 26.17 20.16 1.04 o 9 1 1 182.55 177.19 14.84 o 10 1 1 0.41 0.45 0.63 o -11 2 1 1.35 2.93 0.97 o -10 2 1 113.54 114.49 5.17 o -9 2 1 31.57 29.71 1.20 o -8 2 1 2.18 0.83 0.58 o -7 2 1 49.79 53.28 1.25 o -6 2 1 13.55 11.89 0.71 o -5 2 1 445.60 474.13 4.58 o -4 2 1 709.62 759.77 9.59 o -3 2 1 26.46 32.29 0.58 o -2 2 1 3058.54 2814.92 38.70 o -1 2 1 1757.26 1651.04 21.41 o 0 2 1 2208.27 2154.32 33.49 o 1 2 1 6656.93 6746.49 220.31 o 2 2 1 698.82 681.16 9.89 o 3 2 1 75.68 72.90 1.15 o 4 2 1 1.90 1.88 0.79 o 5 2 1 3.84 4.19 0.52 o 6 2 1 14.11 11.29 0.68 o 7 2 1 50.74 48.90 2.35 o 8 2 1 36.36 45.33 1.67 o 9 2 1 38.25 46.94 7.63 o 10 2 1 0.03 -0.78 0.82 o -11 3 1 17.22 12.33 3.18 o -10 3 1 120.89 125.47 4.91 o -9 3 1 122.64 124.42 2.31 o -8 3 1 203.37 169.24 17.53 o -7 3 1 185.78 173.88 3.91 o -6 3 1 355.96 348.58 4.78 o -5 3 1 421.03 408.07 45.43 o -4 3 1 595.15 595.40 6.62 o -3 3 1 39.87 42.04 0.87 o -2 3 1 1293.95 1319.79 20.58 o -1 3 1 10.85 6.77 0.19 o 0 3 1 3610.16 3499.59 102.02 o 1 3 1 112.68 121.93 2.10 o 2 3 1 284.70 304.68 5.11 o 3 3 1 206.43 205.48 3.95 o 4 3 1 22.09 23.28 1.13 o 5 3 1 233.80 238.84 3.48 o 6 3 1 110.94 105.62 1.93 o 7 3 1 97.61 92.65 1.94 o 8 3 1 78.64 80.06 2.34 o 9 3 1 16.49 13.34 2.73 o 10 3 1 15.74 12.83 1.02 o -10 4 1 10.25 9.36 0.87 o -9 4 1 308.05 267.83 50.61 o -8 4 1 176.45 175.22 3.24 o -7 4 1 26.99 31.59 2.15 o -6 4 1 58.28 51.41 1.36 o -5 4 1 183.49 176.07 5.98 o -4 4 1 963.07 920.73 9.03 o -3 4 1 1993.21 1967.13 28.35 o -2 4 1 350.90 351.55 4.93 o -1 4 1 45.99 44.65 0.93 o 0 4 1 100.67 99.92 1.67 o 1 4 1 377.74 359.96 7.38 o 2 4 1 666.55 668.81 11.45 o 3 4 1 135.50 132.37 2.04 o 4 4 1 13.47 11.15 1.62 o 5 4 1 88.45 88.77 1.57 o 6 4 1 4.09 4.47 0.90 o 7 4 1 3.16 3.26 0.82 o 8 4 1 36.55 44.16 1.48 o 9 4 1 58.25 53.08 27.02 o 10 4 1 0.09 -0.58 0.58 o -10 5 1 1.00 2.15 1.12 o -9 5 1 21.04 20.92 1.51 o -8 5 1 160.38 155.23 2.41 o -7 5 1 7.80 6.14 0.80 o -6 5 1 255.34 242.99 18.70 o -5 5 1 4.83 6.39 0.55 o -4 5 1 157.08 166.30 2.01 o -3 5 1 938.47 953.64 11.10 o -2 5 1 728.29 693.15 18.13 o -1 5 1 888.79 848.12 14.24 o 0 5 1 467.33 459.68 11.58 o 1 5 1 177.08 186.11 5.63 o 2 5 1 0.07 -0.20 0.25 o 3 5 1 142.21 139.68 1.73 o 4 5 1 8.74 10.10 0.56 o 5 5 1 160.67 154.88 2.48 o 6 5 1 5.42 5.53 0.81 o 7 5 1 136.63 134.28 2.64 o 8 5 1 207.85 231.54 4.74 o 9 5 1 0.03 1.08 1.02 o -10 6 1 10.66 13.68 1.65 o -9 6 1 0.14 0.88 0.66 o -8 6 1 268.05 291.08 10.49 o -7 6 1 15.37 16.88 1.06 o -6 6 1 23.80 23.67 1.07 o -5 6 1 95.24 106.04 1.81 o -4 6 1 2.95 3.12 0.67 o -3 6 1 78.53 71.10 4.21 o -2 6 1 102.94 92.34 2.06 o -1 6 1 1681.86 1794.76 22.61 o 0 6 1 2.90 6.40 0.48 o 1 6 1 1011.35 1094.49 11.80 o 2 6 1 227.27 248.33 3.14 o 3 6 1 447.20 446.32 8.89 o 4 6 1 814.15 831.44 10.67 o 5 6 1 354.15 361.36 5.10 o 6 6 1 248.83 230.72 3.78 o 7 6 1 74.04 73.83 1.94 o 8 6 1 22.16 21.82 2.45 o 9 6 1 6.12 2.95 0.73 o -10 7 1 2.31 2.01 0.99 o -9 7 1 24.47 16.31 6.92 o -8 7 1 0.06 0.23 0.84 o -7 7 1 2.77 1.68 1.10 o -6 7 1 115.58 121.26 3.44 o -5 7 1 36.30 36.37 1.17 o -4 7 1 3.55 2.42 1.15 o -3 7 1 3.85 0.93 0.50 o -2 7 1 10.48 9.78 1.85 o -1 7 1 388.54 419.52 11.96 o 0 7 1 473.70 484.42 6.38 o 1 7 1 1060.40 1096.38 24.94 o 2 7 1 500.78 479.41 6.50 o 3 7 1 1079.58 1107.50 28.59 o 4 7 1 8.58 6.60 0.68 o 5 7 1 1492.48 1564.07 17.45 o 6 7 1 392.11 421.49 6.71 o 7 7 1 168.02 185.37 5.94 o 8 7 1 17.07 17.68 3.69 o 9 7 1 6.95 6.58 0.91 o -9 8 1 9.93 7.01 1.21 o -8 8 1 20.40 18.40 1.32 o -7 8 1 0.16 0.11 1.01 o -6 8 1 0.41 -0.05 0.76 o -5 8 1 1.55 1.23 0.59 o -4 8 1 38.30 36.88 1.17 o -3 8 1 21.87 17.71 0.84 o -2 8 1 297.55 321.16 5.91 o -1 8 1 270.40 288.15 6.53 o 0 8 1 0.08 -0.21 0.73 o 1 8 1 156.53 181.36 2.80 o 2 8 1 6.27 4.09 0.59 o 3 8 1 72.31 60.93 1.49 o 4 8 1 948.79 982.73 22.74 o 5 8 1 41.43 46.39 1.54 o 6 8 1 15.66 14.37 1.30 o 7 8 1 0.08 0.62 0.78 o 8 8 1 56.89 46.22 18.26 o -9 9 1 52.91 53.27 3.67 o -8 9 1 110.45 99.73 29.19 o -7 9 1 9.38 12.92 1.27 o -6 9 1 184.93 177.55 4.89 o -5 9 1 577.96 635.65 8.84 o -4 9 1 0.73 1.41 0.72 o -3 9 1 0.51 -0.02 0.66 o -2 9 1 244.04 270.49 5.28 o -1 9 1 0.37 0.64 0.52 o 0 9 1 3.70 4.56 0.60 o 1 9 1 5.48 4.52 0.60 o 2 9 1 375.72 396.77 5.47 o 3 9 1 16.92 14.22 0.92 o 4 9 1 11.15 10.71 0.88 o 5 9 1 46.14 46.50 2.83 o 6 9 1 3.64 5.21 1.30 o 7 9 1 53.27 55.82 5.83 o 8 9 1 161.31 204.30 6.49 o -8 10 1 328.14 356.01 53.15 o -7 10 1 26.02 23.98 1.40 o -6 10 1 70.15 58.45 20.74 o -5 10 1 36.80 38.32 1.36 o -4 10 1 836.48 854.26 25.42 o -3 10 1 41.38 37.08 1.31 o -2 10 1 4.83 4.05 0.70 o -1 10 1 196.50 210.19 3.94 o 0 10 1 16.67 16.44 0.93 o 1 10 1 0.02 -0.12 0.70 o 2 10 1 27.24 28.41 1.12 o 3 10 1 23.01 23.15 1.84 o 4 10 1 114.53 114.98 3.09 o 5 10 1 22.38 21.82 1.17 o 6 10 1 0.62 -0.21 1.13 o 7 10 1 0.45 0.44 1.65 o -7 11 1 19.50 20.87 7.87 o -6 11 1 0.90 0.00 0.87 o -5 11 1 4.87 1.75 2.47 o -4 11 1 0.33 0.83 0.75 o -3 11 1 0.20 -0.80 0.80 o -2 11 1 572.51 619.84 9.26 o -1 11 1 6.03 6.73 0.83 o 0 11 1 3.41 2.30 2.92 o 1 11 1 1.27 1.05 0.89 o 2 11 1 165.07 171.36 4.12 o 3 11 1 169.92 178.55 3.26 o 4 11 1 20.54 19.51 1.22 o 5 11 1 55.20 57.81 1.76 o 6 11 1 2.88 2.61 0.99 o 7 11 1 53.60 45.44 3.55 o -7 12 1 88.32 88.40 7.97 o -6 12 1 52.40 51.66 2.18 o -5 12 1 5.68 4.57 0.91 o -4 12 1 22.95 24.55 1.12 o -3 12 1 132.91 159.81 2.85 o -2 12 1 134.17 134.14 2.55 o -1 12 1 1.24 1.06 1.88 o 0 12 1 57.06 60.85 1.61 o 1 12 1 0.55 0.28 0.48 o 2 12 1 72.04 46.62 13.40 o 3 12 1 11.74 13.45 1.02 o 4 12 1 3.43 3.24 0.84 o 5 12 1 13.14 10.93 1.83 o 6 12 1 0.42 1.29 2.43 o -5 13 1 16.58 16.34 1.26 o -4 13 1 87.63 84.27 7.20 o -3 13 1 13.47 12.61 0.91 o -2 13 1 29.20 21.05 6.08 o -1 13 1 352.49 392.65 7.15 o 0 13 1 176.23 196.90 4.17 o 1 13 1 414.02 479.10 17.47 o 2 13 1 26.41 16.90 7.78 o 3 13 1 18.55 17.93 1.14 o 4 13 1 52.68 64.58 3.14 o 5 13 1 100.38 88.69 5.45 o -4 14 1 23.13 23.64 2.00 o -3 14 1 1.76 0.98 0.98 o -2 14 1 182.83 189.97 28.42 o -1 14 1 46.24 44.85 1.93 o 0 14 1 60.36 69.29 2.58 o 1 14 1 81.27 71.60 2.86 o 2 14 1 54.59 61.57 2.48 o 3 14 1 6.95 5.67 1.16 o -1 15 1 16.81 15.60 1.62 o 0 15 1 13.01 12.57 1.30 o -11 0 2 1.81 0.06 1.05 o -10 0 2 304.56 334.92 9.48 o -9 0 2 298.23 308.11 6.42 o -8 0 2 57.36 64.09 1.71 o -7 0 2 141.99 137.11 2.67 o -6 0 2 57.94 57.23 1.61 o -5 0 2 122.11 117.57 2.15 o -4 0 2 86.98 89.27 2.16 o -3 0 2 717.14 675.09 12.75 o -2 0 2 3545.85 3335.20 57.95 o -1 0 2 1561.81 1422.19 27.09 o 1 0 2 3717.67 3852.02 71.69 o 2 0 2 1180.81 1140.09 21.80 o 3 0 2 392.83 371.05 5.29 o 4 0 2 216.95 207.95 3.52 o 5 0 2 1727.35 1626.17 21.05 o 6 0 2 282.76 286.04 5.15 o 7 0 2 42.64 34.60 1.88 o 8 0 2 17.00 14.65 1.52 o 9 0 2 52.45 69.95 3.18 o -11 1 2 5.79 5.81 1.01 o -10 1 2 13.43 13.18 0.99 o -9 1 2 26.39 24.27 1.43 o -8 1 2 217.42 220.59 4.30 o -7 1 2 49.19 45.23 1.18 o -6 1 2 1029.20 1032.35 20.65 o -5 1 2 624.44 581.98 5.30 o -4 1 2 426.13 444.54 5.23 o -3 1 2 2277.38 2214.30 33.35 o -2 1 2 96.14 90.16 1.46 o 0 1 2 7.24 12.26 0.85 o 1 1 2 501.90 484.84 6.71 o 2 1 2 671.48 662.65 9.53 o 3 1 2 48.19 52.35 1.16 o 4 1 2 184.74 188.32 4.39 o 5 1 2 92.10 84.88 1.41 o 6 1 2 123.88 123.16 1.90 o 7 1 2 155.46 156.31 2.76 o 8 1 2 6.76 5.37 0.85 o 9 1 2 1.77 0.99 0.98 o -11 2 2 9.65 6.26 1.51 o -10 2 2 46.81 58.69 1.63 o -9 2 2 154.26 157.28 2.75 o -8 2 2 208.08 206.45 2.86 o -7 2 2 315.87 315.50 3.77 o -6 2 2 657.46 654.30 7.13 o -5 2 2 608.14 624.35 7.07 o -4 2 2 19.85 27.25 1.16 o -3 2 2 228.12 214.13 2.98 o -2 2 2 15.23 15.60 0.42 o -1 2 2 1246.01 1195.88 16.79 o 1 2 2 251.68 267.31 4.05 o 2 2 2 1420.50 1425.14 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